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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200821
CHEMBL1200821
Compound Name PROPYLIODONE
ChEMBL Synonyms PROPYLIODONE | DIONOSIL OILY | DIONOSIL | DIONOSIL AQUEOUS
Max Phase 4 (Approved)
Trade Names DIONOSIL | DIONOSIL AQUEOUS | DIONOSIL OILY
Molecular Formula C10H11I2NO3

Additional synonyms for CHEMBL1200821 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCOC(=O)CN1C=C(I)C(=O)C(=C1)I
Standard InChI InChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5 ...
Download InChI
Standard InChI Key ROSXARVHJNYYDO-UHFFFAOYSA-N

Sources

  • Orange Book
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1200821

Molecule Features

CHEMBL1200821 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Clinical Data

ClinicalTrials.gov PROPYLIODONE
The Cochrane Collaboration PROPYLIODONE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1200821. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.779
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.239

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.614

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
447 446.8828 1.03 5 46.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .77 .77 0 16 0.47

Structural Alerts

There are 9 structural alerts for CHEMBL1200821. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V08 - CONTRAST MEDIA
V08A - X-RAY CONTRAST MEDIA, IODINATED
V08AD - Non-watersoluble X-ray contrast media
V08AD03 - propyliodone

ChemSpider ChemSpider:ROSXARVHJNYYDO-UHFFFAOYSA-N
Wikipedia Propyliodone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200821



ACToR 587-61-1
ChEBI 32064
DrugBank DB09366
DrugCentral 2306
eMolecules 35866365
EPA CompTox Dashboard DTXSID6023527
FDA SRS 5NPJ6BPX36
IBM Patent System 318DF4C5C21974DC9F46885542CD51D1
Nikkaji J2.072I
PubChem 4949
PubChem: Thomson Pharma 14783985
SureChEMBL SCHEMBL38586
ZINC ZINC000003831392

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ROSXARVHJNYYDO-UHFFFAOYSA-N spacer
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